5-[(2-chloro-6-fluorophenyl)methyl]-N-(2-methoxyethyl)-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide

C24H20ClFN2O3S — CID 15990772

About 5-[(2-chloro-6-fluorophenyl)methyl]-N-(2-methoxyethyl)-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide

5-[(2-chloro-6-fluorophenyl)methyl]-N-(2-methoxyethyl)-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide (PubChem CID 15990772) has the molecular formula C24H20ClFN2O3S and a molecular weight of 470.95 g/mol. Its IUPAC name is 5-[(2-chloro-6-fluorophenyl)methyl]-N-(2-methoxyethyl)-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide.

Molecular Properties

• Compound Name: 5-[(2-chloro-6-fluorophenyl)methyl]-N-(2-methoxyethyl)-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide
• PubChem CID: 15990772
• Molecular Formula: C24H20ClFN2O3S
• Molecular Weight: 470.95 g/mol
• Exact Mass: 470.09
• IUPAC Name: 5-[(2-chloro-6-fluorophenyl)methyl]-N-(2-methoxyethyl)-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide
• SMILES: COCCNC(=O)c1ccc2c(c1)N(Cc1c(F)cccc1Cl)C(=O)c1ccccc1S2
• InChI: InChI=1S/C24H20ClFN2O3S/c1-31-12-11-27-23(29)15-9-10-22-20(13-15)28(14-17-18(25)6-4-7-19(17)26)24(30)16-5-2-3-8-21(16)32-22/h2-10,13H,11-12,14H2,1H3,(H,27,29)
• InChIKey: SDWKBPXGTGXWKB-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 58.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.95
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[(2-chloro-6-fluorophenyl)methyl]-N-(2-methoxyethyl)-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide?

The IUPAC name of 5-[(2-chloro-6-fluorophenyl)methyl]-N-(2-methoxyethyl)-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide (CID 15990772) is 5-[(2-chloro-6-fluorophenyl)methyl]-N-(2-methoxyethyl)-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide.

What is the SMILES notation for 5-[(2-chloro-6-fluorophenyl)methyl]-N-(2-methoxyethyl)-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide?

The canonical SMILES for 5-[(2-chloro-6-fluorophenyl)methyl]-N-(2-methoxyethyl)-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide is COCCNC(=O)c1ccc2c(c1)N(Cc1c(F)cccc1Cl)C(=O)c1ccccc1S2.

What is the InChIKey of 5-[(2-chloro-6-fluorophenyl)methyl]-N-(2-methoxyethyl)-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide?

The InChIKey is SDWKBPXGTGXWKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClFN2O3S/c1-31-12-11-27-23(29)15-9-10-22-20(13-15)28(14-17-18(25)6-4-7-19(17)26)24(30)16-5-2-3-8-21(16)32-22/h2-10,13H,11-12,14H2,1H3,(H,27,29).

What are the key properties of 5-[(2-chloro-6-fluorophenyl)methyl]-N-(2-methoxyethyl)-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide?

5-[(2-chloro-6-fluorophenyl)methyl]-N-(2-methoxyethyl)-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide has a molecular weight of 470.95 g/mol, XLogP of 5.17, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(2-chloro-6-fluorophenyl)methyl]-N-(2-methoxyethyl)-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide is sourced from PubChem (CID 15990772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).